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	hartrees
Energy at 0K	-475.556858
Energy at 298.15K
HF Energy	-475.556858
Nuclear repulsion energy	78.513447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3179	3046	30.95	177.88	0.12	0.21
2	A₁	1867	1789	385.27	8.67	0.13	0.24
3	A₁	1348	1292	1.63	16.02	0.56	0.72
4	A₁	875	838	15.30	29.71	0.28	0.44
5	B₁	696	667	85.21	1.17	0.75	0.86
6	B₁	425	407	2.85	0.75	0.75	0.86
7	B₂	3278	3142	7.71	107.32	0.75	0.86
8	B₂	912	874	0.17	0.56	0.75	0.86
9	B₂	359	344	1.87	0.55	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.760
C2	0.000	-0.449
S3	0.000	1.118
H4	0.941	-2.312
H5	-0.941	-2.312

	C1	C2	S3	H4	H5
C1		1.3109	2.8778	1.0910	1.0910
C2	1.3109		1.5669	2.0867	2.0867
S3	2.8778	1.5669		3.5560	3.5560
H4	1.0910	2.0867	3.5560		1.8829
H5	1.0910	2.0867	3.5560	1.8829

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.355
C2	C1	H5	120.355		H4	C1	H5	119.290

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.123
2	C	-0.001
3	S	-0.071
4	H	0.098
5	H	0.098

	x	y	z	Total
	0.000	0.000	-1.169	1.169
CHELPG
AIM
ESP

<r²>	67.089
(<r²>)^1/2	8.191

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)